A Steroids QSAR Approach Based on Approximate Similarity Measurements.

Abstract

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Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases

“…Approximate similarity (AS) combines graph-based and descriptor-based representations of the molecules in order to obtain a more accurate similarity measure [17,36,37,41]. The AS concept is based in considering the structural similarity as an incomplete measure of the resemblance between two molecules, so similarity only has into account common aspects of the molecular structures and the remaining structural fragments are not considered.…”

“…In a general formulation, similarity measurements can be expressed as Equation 7.1 [17]. The application of this expression involves: (i) a function g(.…”

Refinement and Use of the Approximate Similarity in QSAR Models for Benzodiazepine Receptor Ligands

“…In a previous work, 15 different weights (w Γ ) were taken into account in classical similarity corrections as follows:…”

“…Models based on topological descriptors or graph isomorphism [11][12][13][14][15] (computed using 2D structures representing chemical graphs) are often considered as quick methods when they are compared with other 3D approaches. The latter requires the searching and optimization of 3D conformations, which are complex and time-consuming processes when bulky and flexible molecules compose the data set.…”

“…Regarding isomorphism calculation, we have recently developed a new similarity concept, the approximate similarity (AS) measurement, 15 based on computing similarities and distances of common and noncommon subgraphs, respectively.…”